3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H11N7 — CID 169342177

IUPAC3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c2ccccc2nc2ccccc12)c1nn[nH]n1
InChIInChI=1S/C17H11N7/c18-9-11(17-21-23-24-22-17)10-19-16-12-5-1-3-7-14(12)20-15-8-4-2-6-13(15)16/h1-8,10H,(H,19,20)(H,21,22,23,24)
InChIKeyLBPXNXSDODKLTF-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.88
Rot. Bonds3

About 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342177) has the molecular formula C17H11N7 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342177
Molecular FormulaC17H11N7
Molecular Weight313.32 g/mol
Exact Mass313.11
IUPAC Name3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c2ccccc2nc2ccccc12)c1nn[nH]n1
InChIInChI=1S/C17H11N7/c18-9-11(17-21-23-24-22-17)10-19-16-12-5-1-3-7-14(12)20-15-8-4-2-6-13(15)16/h1-8,10H,(H,19,20)(H,21,22,23,24)
InChIKeyLBPXNXSDODKLTF-UHFFFAOYSA-N
XLogP2.88
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
CID 169346313
3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342804
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343910
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379

Frequently Asked Questions

What is the IUPAC name of 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342177) is 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c2ccccc2nc2ccccc12)c1nn[nH]n1.
What is the InChIKey of 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is LBPXNXSDODKLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7/c18-9-11(17-21-23-24-22-17)10-19-16-12-5-1-3-7-14(12)20-15-8-4-2-6-13(15)16/h1-8,10H,(H,19,20)(H,21,22,23,24).
What are the key properties of 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 313.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).